CID 44429520

Chembl233271

Structural Information

Molecular Formula
C25H23N9O7S2
SMILES
C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CSC(=N4)NCCC(=O)O
InChI
InChI=1S/C25H23N9O7S2/c35-20(29-30-22(38)15-5-2-1-3-6-15)14-43-25-31-28-19(12-17-13-42-24(27-17)26-10-9-21(36)37)33(25)32-23(39)16-7-4-8-18(11-16)34(40)41/h1-8,11,13H,9-10,12,14H2,(H,26,27)(H,29,35)(H,30,38)(H,32,39)(H,36,37)
InChIKey
IHNOLTJDBRUICJ-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.1162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.12348 224.0
[M+Na]+ 648.10542 222.8
[M-H]- 624.10892 231.5
[M+NH4]+ 643.15002 220.7
[M+K]+ 664.07936 213.9
[M+H-H2O]+ 608.11346 218.2
[M+HCOO]- 670.11440 235.8
[M+CH3COO]- 684.13005 254.6
[M+Na-2H]- 646.09087 229.7
[M]+ 625.11565 224.9
[M]- 625.11675 224.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.